Is VASP ready to run on ARM processors?

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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leonardo
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Is VASP ready to run on ARM processors?

#1 Post by leonardo » Wed Nov 30, 2022 12:50 pm

Dear Colleagues,

I have just bought a very powerful Apple Studio with an Apple M1 Ultra ARM architecture.

Before trying to install VASP on it, I was wondering whether VASP is compatible with this kind of chip architecture.
Any advice would highly be appreciated!

Please, forgive me if this topic has been discussed before but I did not find it in the forum.

Many thanks,

Leonardo
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pedro_melo
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Re: Is VASP ready to run on ARM processors?

#2 Post by pedro_melo » Mon Dec 05, 2022 10:23 am

Dear Leonardo,

I have installed VASP on my Macbook Pro 2021 (M1 Pro chip) and ran it without any issues. All external libraries were installed with macports, but I am sure that it will also work if these are compiled by hand.

The following libraries were linked during the installation:
1) HDF5
2) FFTW3
3) OPENBlas
4) SCALAPACK
5) Wannier90

For compilers I used gcc10 and mpich, and libraries had openmp support. I include the makefile.include that I used.

Cheers,
Pedro Melo
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leonardo
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Re: Is VASP ready to run on ARM processors?

#3 Post by leonardo » Wed May 17, 2023 8:40 am

Dear Pedro,
Many sincere thanks for this very positive and detailed reply to my question!
I really appreciate it because I've just bought the VASP 6 upgrade...
All my very best,
Leonardo
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wojtek_gierlotka
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Re: Is VASP ready to run on ARM processors?

#4 Post by wojtek_gierlotka » Sun Jul 30, 2023 5:38 am

I've installed VASP on M2 MacBook Pro. I've followed the guideline given on GitHub https://gist.github.com/janosh/a484f384 ... 40e99455c0 , compilation was done with gcc-13.
Everything was good till I started calculations. It's unbelievable slow, much slower than on my old MacBook with intel processor. Has anyone met this problem? If yes, maybe you have some suggestions what to do?


cheers
wojtek
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pedro_melo
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Re: Is VASP ready to run on ARM processors?

#5 Post by pedro_melo » Sun Jul 30, 2023 6:12 pm

Dear wojtek,

Did you set OMP_NUM_THREADS=1 before you started your calculation?

Kind regards,
Pedro Melo
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wojtek_gierlotka
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Re: Is VASP ready to run on ARM processors?

#6 Post by wojtek_gierlotka » Mon Jul 31, 2023 12:12 pm

Dear Pedro,

No, I haven't.

cheers
wojtek
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pedro_melo
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Re: Is VASP ready to run on ARM processors?

#7 Post by pedro_melo » Mon Jul 31, 2023 6:55 pm

Dear wojtek,

I would suggest that you try to run VASP after running

$ export OMP_NUM_THREADS=1

in the terminal. From my experience not doing so can slow down calculations.

Best,
Pedro Melo
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wojtek_gierlotka
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Re: Is VASP ready to run on ARM processors?

#8 Post by wojtek_gierlotka » Mon Jul 31, 2023 11:10 pm

Dear Pedro,

thank you so much, it significantly speeded up the calculations.

cheers
wojtek
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